2,4-dioctadecyl-1,3,5-triazine

C39H75N3 — CID 91537200

IUPAC2,4-dioctadecyl-1,3,5-triazine
SMILESCCCCCCCCCCCCCCCCCCc1ncnc(CCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C39H75N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40-37-41-39(42-38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3
InChIKeyHHBIPPXIWNCHET-UHFFFAOYSA-N
MW586.05 g/mol
LogP13.48
Rot. Bonds34

About 2,4-dioctadecyl-1,3,5-triazine

2,4-dioctadecyl-1,3,5-triazine (PubChem CID 91537200) has the molecular formula C39H75N3 and a molecular weight of 586.05 g/mol. Its IUPAC name is 2,4-dioctadecyl-1,3,5-triazine.

Molecular Properties

Compound Name2,4-dioctadecyl-1,3,5-triazine
PubChem CID91537200
Molecular FormulaC39H75N3
Molecular Weight586.05 g/mol
Exact Mass585.60
IUPAC Name2,4-dioctadecyl-1,3,5-triazine
SMILESCCCCCCCCCCCCCCCCCCc1ncnc(CCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C39H75N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40-37-41-39(42-38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3
InChIKeyHHBIPPXIWNCHET-UHFFFAOYSA-N
XLogP13.48
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.05
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butyl-4,6-di(nonyl)-1,3,5-triazine
CID 91505211
2-heptyl-1,3,5-triazine;hydrofluoride
CID 174939388
2,4-didecyl-6-ethyl-1,3,5-triazine
CID 123764095
2-nonylpyrimidine
CID 23297050
2-methyl-4,6-di(undecyl)-1,3,5-triazine
CID 66935894
2-methyl-4,6-di(octacosyl)-1,3,5-triazine
CID 66935655
4,6-dihexadecylpyrimidine
CID 91309058
4,6-di(pentadecyl)pyrimidine
CID 91242686
4,6-di(tridecyl)pyrimidine
CID 91541522
2-hexyl-1,3,5-diazaphosphinine
CID 174848227
2-dodecylpyrimidine;methane
CID 174491203
4,5,6-trioctylpyrimidine
CID 91147699

Frequently Asked Questions

What is the IUPAC name of 2,4-dioctadecyl-1,3,5-triazine?
The IUPAC name of 2,4-dioctadecyl-1,3,5-triazine (CID 91537200) is 2,4-dioctadecyl-1,3,5-triazine.
What is the SMILES notation for 2,4-dioctadecyl-1,3,5-triazine?
The canonical SMILES for 2,4-dioctadecyl-1,3,5-triazine is CCCCCCCCCCCCCCCCCCc1ncnc(CCCCCCCCCCCCCCCCCC)n1.
What is the InChIKey of 2,4-dioctadecyl-1,3,5-triazine?
The InChIKey is HHBIPPXIWNCHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H75N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40-37-41-39(42-38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3.
What are the key properties of 2,4-dioctadecyl-1,3,5-triazine?
2,4-dioctadecyl-1,3,5-triazine has a molecular weight of 586.05 g/mol, XLogP of 13.48, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioctadecyl-1,3,5-triazine is sourced from PubChem (CID 91537200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).